N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide

C17H14ClNO — CID 90548651

IUPACN-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC#Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H14ClNO/c1-13-8-10-15(11-9-13)17(20)19-12-4-6-14-5-2-3-7-16(14)18/h2-3,5,7-11H,12H2,1H3,(H,19,20)
InChIKeyRNDQNACDZXVQIY-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.43
Rot. Bonds2

About N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide

N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide (PubChem CID 90548651) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
PubChem CID90548651
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC NameN-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC#Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H14ClNO/c1-13-8-10-15(11-9-13)17(20)19-12-4-6-14-5-2-3-7-16(14)18/h2-3,5,7-11H,12H2,1H3,(H,19,20)
InChIKeyRNDQNACDZXVQIY-UHFFFAOYSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90548825
N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
CID 90548803
4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-4-phenylbenzamide
CID 90552151
N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90548664
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
CID 90552935
N-[3-(4-acetamidophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90551549
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
CID 90547877
N-[3-(2-chlorophenyl)prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 90548784
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide (CID 90548651) is N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC#Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide?
The InChIKey is RNDQNACDZXVQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-13-8-10-15(11-9-13)17(20)19-12-4-6-14-5-2-3-7-16(14)18/h2-3,5,7-11H,12H2,1H3,(H,19,20).
What are the key properties of N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide?
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide has a molecular weight of 283.76 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide is sourced from PubChem (CID 90548651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).